GENERAL INFO

Title: S_30_P_1_30_F_P_1_30_F_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487551
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8F2N2S
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 H12 1.008198
N1 H11 1.008515
N1 S2 1.667769
S2 N5 1.692752
S2 F3 1.721290
S2 F4 1.710518
N5 C6 1.396582
N5 C10 1.400016
C6 H13 1.078937
C6 C7 1.328116
C7 H14 1.081662
C7 C8 1.498934
C8 H16 1.096208
C8 H15 1.097212
C8 C9 1.498005
C9 C10 1.327728
C9 H17 1.081567
C10 H18 1.079898

Total SCF energy

Value Units
Total Energy -901.16663352 Eh
Nuclear Repulsion 692.53168430 Eh
Electronic Energy -1593.69831782 Eh
One Electron Energy -2616.57210759 Eh
Two Electron Energy 1022.87378977 Eh
Potential Energy -1800.80065402 Eh
Kinetic Energy 899.63402050 Eh
Virial Ratio 2.00170360
MP2 Energy -902.1881158 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.78607 10.06133 0.27526
y 1.77776 -1.52548 0.25228
z 4.84853 -4.51603 0.33250
μ [Debye] 1.27082

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -901.16663352 Eh
Dispersion correction -0.01322503 Eh
Final Single Point Energy -902.20134083 Eh
Nuclear Repulsion 692.5316843 Eh
MP2 Energy -902.1881158 Eh

Report data Creative Commons License
This HTML file Creative Commons License